2-[2-(azepan-1-yl)-2-oxoethyl]-5,5-dimethylcyclohexane-1,3-dione

C16H25NO3 — CID 3339575

IUPAC2-[2-(azepan-1-yl)-2-oxoethyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(CC(=O)N2CCCCCC2)C(=O)C1
InChIInChI=1S/C16H25NO3/c1-16(2)10-13(18)12(14(19)11-16)9-15(20)17-7-5-3-4-6-8-17/h12H,3-11H2,1-2H3
InChIKeyVBAXKGMESROSHV-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.35
Rot. Bonds2

About 2-[2-(azepan-1-yl)-2-oxoethyl]-5,5-dimethylcyclohexane-1,3-dione

2-[2-(azepan-1-yl)-2-oxoethyl]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 3339575) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)-2-oxoethyl]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)-2-oxoethyl]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID3339575
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name2-[2-(azepan-1-yl)-2-oxoethyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(CC(=O)N2CCCCCC2)C(=O)C1
InChIInChI=1S/C16H25NO3/c1-16(2)10-13(18)12(14(19)11-16)9-15(20)17-7-5-3-4-6-8-17/h12H,3-11H2,1-2H3
InChIKeyVBAXKGMESROSHV-UHFFFAOYSA-N
XLogP2.35
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)-2-oxoethyl]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[2-(azepan-1-yl)-2-oxoethyl]-5,5-dimethylcyclohexane-1,3-dione (CID 3339575) is 2-[2-(azepan-1-yl)-2-oxoethyl]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[2-(azepan-1-yl)-2-oxoethyl]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[2-(azepan-1-yl)-2-oxoethyl]-5,5-dimethylcyclohexane-1,3-dione is CC1(C)CC(=O)C(CC(=O)N2CCCCCC2)C(=O)C1.
What is the InChIKey of 2-[2-(azepan-1-yl)-2-oxoethyl]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is VBAXKGMESROSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-16(2)10-13(18)12(14(19)11-16)9-15(20)17-7-5-3-4-6-8-17/h12H,3-11H2,1-2H3.
What are the key properties of 2-[2-(azepan-1-yl)-2-oxoethyl]-5,5-dimethylcyclohexane-1,3-dione?
2-[2-(azepan-1-yl)-2-oxoethyl]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 279.38 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-yl)-2-oxoethyl]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 3339575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).